butyl 4-[[2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]acetyl]amino]benzoate

C16H20N4O4S — CID 135449235

IUPACbutyl 4-[[2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSCc2n[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C16H20N4O4S/c1-2-3-8-24-15(22)11-4-6-12(7-5-11)17-14(21)10-25-9-13-18-16(23)20-19-13/h4-7H,2-3,8-10H2,1H3,(H,17,21)(H2,18,19,20,23)
InChIKeyGPMHTJLVSYCBCU-UHFFFAOYSA-N
MW364.43 g/mol
LogP1.93
Rot. Bonds9

About butyl 4-[[2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]acetyl]amino]benzoate

butyl 4-[[2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]acetyl]amino]benzoate (PubChem CID 135449235) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is butyl 4-[[2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]acetyl]amino]benzoate
PubChem CID135449235
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Namebutyl 4-[[2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSCc2n[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C16H20N4O4S/c1-2-3-8-24-15(22)11-4-6-12(7-5-11)17-14(21)10-25-9-13-18-16(23)20-19-13/h4-7H,2-3,8-10H2,1H3,(H,17,21)(H2,18,19,20,23)
InChIKeyGPMHTJLVSYCBCU-UHFFFAOYSA-N
XLogP1.93
TPSA116.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[[2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoic Acid
CID 2390425
Ethyl 4-({[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}amino)benzoate
CID 6494320
methyl 4-[2-({3-methyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl}sulfanyl)acetamido]benzoate
CID 24892565
4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 135408405
Ethyl 4-(2-((8-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)thio)acetamido)benzoate
CID 4181506
Ethyl 4-[[2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetyl]amino]benzoate
CID 7259312
{2-Methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 4-(3-phenylpropanamido)benzoate
CID 16027394
[5-Oxo-2-(propan-2-YL)-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL]methyl 4-cyclohexaneamidobenzoate
CID 16027488
{2-Cyclohexyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 4-(3-methylbutanamido)benzoate
CID 16027547
{2-Ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 4-cyclohexaneamidobenzoate
CID 16027562
{2-Methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 4-(2,2-dimethylpropanamido)benzoate
CID 20952933
Ethyl 4-({[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}amino)benzoate
CID 3899739

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]acetyl]amino]benzoate (CID 135449235) is butyl 4-[[2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSCc2n[nH]c(=O)[nH]2)cc1.
What is the InChIKey of butyl 4-[[2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]acetyl]amino]benzoate?
The InChIKey is GPMHTJLVSYCBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-2-3-8-24-15(22)11-4-6-12(7-5-11)17-14(21)10-25-9-13-18-16(23)20-19-13/h4-7H,2-3,8-10H2,1H3,(H,17,21)(H2,18,19,20,23).
What are the key properties of butyl 4-[[2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]acetyl]amino]benzoate?
butyl 4-[[2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]acetyl]amino]benzoate has a molecular weight of 364.43 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 135449235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).